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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 syydr2008 的 5 个金币

syydr2008

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[交流] 【求助】如何用gaussian中的TDF计算单晶的单点能量

我刚接触gaussian软件，是一名超级菜虫，可我急需要它写论文，特恳请各位大虾能在百忙之中帮我这个忙。我参考的文献见附件。我想用gaussian中的B3LYP/6-31G(d,p)计算我单晶的能量,得到用B3LYP/6-31G(d,p)优化的键长，键角，二面角。并适当修改部分基团算出修改后的分子能量，以便在论文中讨论。我自学了一段时间，可运算时总是出错，我的方法是这样的：
用chem3D读入单晶的cif文件，然后用MOPAC中的PM3优化一下，在gaussian栏中点选create input file/Job Type中选minimize energy并点选1，2，3，6，7栏；theory中点选：method-B3LYP,Wave-closed shell,basis-6-31G,diffuse-none,heavy atom-d,H-P;Properties点选前四项，最后点选create保存为GJF格式。关闭chem3D,打开gaussian直接用file中的open打开GJF文件然后点击run.
以上就是我的方法，但算出的数值不对，算不到底总出错，附件中有计算的OUT文件，请帮我看看问题在哪里。我也不知道到哪里找键长、键角、二面角。

[ Last edited by erylingjet on 2008-12-4 at 18:23 ]

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1楼 2008-12-04 16:23:52

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yyx19840628

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鹰的眼睛，狼的耳朵，豹的速 ...

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你最好把出错信息贴出来，下载附件要金币的，而且麻烦，可能别人就不乐意了。

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人生的最大遗憾莫过于错误地坚持了不该坚持的，轻易地放弃了不该放弃的……

2楼2008-12-04 17:55:19

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erylingjet

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建议你把输入文件直接贴出来

还有输出文件邮错的地方

下载附件很浪费时间的

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3楼2008-12-04 18:22:15

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syydr2008

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计算结果

Entering Link 1 = g:\gaussian\l1.exe PID=    1852.

Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
               All Rights Reserved.

This is part of the Gaussian(R) 98 program.  It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 98, Revision A.9,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.

*********************************************
Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
               20-Nov-2008
*********************************************
%Chk=Untitled-5.chk
Default route:  MaxDisk=2000MB
----------------------------------------------------
# RB3LYP/6-31G(d,p) Opt(CalcAll) Pop=(Minimal,) Test
----------------------------------------------------
1/10=4,14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,23=2,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/10=1,25=1/1,2,3,16;
1/10=4,14=-1,18=20/3(3);
2/9=110/2;
7/8=1,9=1,25=1,44=-1/16;
99//99;
2/9=110/2;
3/5=1,6=6,7=101,11=2,25=1,30=1/1,2,3;
4/5=5,7=1,16=2/1;
5/5=2,38=4,42=-5/2;
8/6=4,11=11,23=2,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=11/1,2,10;
10/6=1/2;
7/10=1,25=1/1,2,3,16;
1/10=4,14=-1,18=20/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
7/8=1,9=1,25=1,44=-1/16;
99//99;
----------
Untitled-5
----------
Symbolic Z-matrix:
Charge = 20 Multiplicity = 1
F                   0 -5.063    6.3885 -0.7565
N                   0 -1.798    0.7365 4.3895
O                   0 -1.967    2.8725 1.6135
C                   0    1.647 -1.0165 8.0245
C                   0    2.608 -1.9435 8.6635
C                   0    2.295 -3.2335 8.6495
C                   0    1.008 -3.6015 7.9745
C                   0    0.036 -2.6775 7.3225
C                   0    0.36    -1.3465 7.3325
C                   0 -0.65    -0.3335 6.6125
C                   0 -0.78    -0.2945 5.0895
C                   0 -1.191    2.1155 4.4815
C                   0 -2.27    3.1335 3.8485
C                   0 -3.004    2.8045 2.3495
C                   0 -3.56    1.3785 2.3015
C                   0 -2.463    0.3825 2.9205
C                   0 -4.15    3.7955 1.8085
C                   0 -4.099    4.6365 0.7175
C                   0 -5.137    5.5555 0.3015
C                   0 -6.203    5.7065 0.8955
C                   0 -6.269    4.8885 1.9615
C                   0 -5.241    3.9355 2.4125
H                   0 -2.459    0.7605 4.8015
H                   0 -2.164    2.4805 0.9375
H                   0    1.901 -0.1195 8.0715
H                   0    3.491 -1.6615 9.1155
H                   0    2.942 -3.8625 9.0885
H                   0    0.765 -4.4995 7.9475
H                   0 -0.846 -2.9595 6.8705
H                   0 -0.367    0.5435 7.0005
H                   0 -1.546 -0.5275 6.7755
H                   0    0.114 -0.0985 4.9235
H                   0 -1.071 -1.1665 4.6975
H                   0 -0.455    2.1345 4.0075
H                   0 -0.796    2.3405 5.4435
H                   0 -1.835    4.0045 3.8805
H                   0 -2.948    3.1815 4.3905
H                   0 -4.28    1.3445 2.7975
H                   0 -3.971    1.1355 1.3495
H                   0 -2.868 -0.5025 2.8825
H                   0 -1.77    0.3675 2.3935
H                   0 -3.38    4.5785 0.2825
H                   0 -6.875    6.3535 0.5815
H                   0 -6.993    4.9645 2.3865
H                   0 -5.291    3.3755 3.1425
F                   0 -5.125    6.0825 -7.4485
N                   0 -1.416    0.0305 -3.2015
O                   0 -2.172    2.1695 -6.0305
C                   0 -0.117 -4.3905 -2.9055
C                   0    0.717 -5.5155 -2.4995
C                   0    1.302 -5.7095 -1.1415
C                   0    1.088 -4.8355 -0.1815
C                   0    0.225 -3.7515 -0.6095
C                   0 -0.397 -3.5185 -1.9595
C                   0 -1.307 -2.3365 -2.3985
C                   0 -0.548 -1.1955 -2.8485
C                   0 -2.624 -0.1605 -4.4075
C                   0 -3.517    1.0745 -4.6505
C                   0 -2.72    2.3215 -4.8575
C                   0 -1.461    2.4645 -3.6445
C                   0 -0.584    1.2075 -3.4125
C                   0 -3.657    3.5435 -4.9955
C                   0 -4.218    3.9085 -3.9275
C                   0 -5.088    5.0135 -4.0475
C                   0 -5.396    5.7275 -5.2225
C                   0 -4.823    5.3675 -6.2465
C                   0 -3.978    4.2765 -6.1895
H                   0 -1.734    0.2015 -2.4995
H                   0 -2.776    1.9475 -6.5765
H                   0 -0.487 -4.2325 -3.8415
H                   0    0.865 -6.1215 -3.1545
H                   0    1.859 -6.4545 -0.8615
H                   0    1.512 -4.9595 0.7485
H                   0    0.067 -3.1585 0.0525
H                   0 -1.675 -2.0465 -1.6345
H                   0 -2.079 -2.5895 -3.1545
H                   0    0.262 -0.9855 -2.1165
H                   0 -0.233 -1.4695 -3.6505
H                   0 -3.166 -0.9185 -4.2385
H                   0 -2.301 -0.3525 -5.2255
H                   0 -3.909    1.2105 -3.8645
H                   0 -4.273    0.9385 -5.4595
H                   0 -0.906    3.2105 -3.8135
H                   0 -1.764    2.6615 -2.8145
H                   0 -0.209    1.0525 -4.2055
H                   0    0.182    1.3245 -2.6075
H                   0 -4.013    3.4145 -3.1135
H                   0 -5.457    5.2535 -3.3165
H                   0 -5.993    6.4545 -5.3235
H                   0 -3.634    4.0405 -6.9395
Cl                0    6.993    1.0205 -8.5505
Cl                0 -2.599    0.7645 -0.7865
C                   0    4.067    2.8325 -7.8685
Cl                0    3.061    1.5585 -7.8995
Cl                0    3.418    4.0475 -9.1155
H                   0    4.945    2.5165 -7.9965
H                   0    4.243    3.2465 -6.9635

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                     ----------------------------
                     ! Initial Parameters !
                     ! (Angstroms and Degrees)  !
------------------------                         -------------------------
! Name  Definition             Value       Derivative Info.          !
-----------------------------------------------------------------------------

---------------------------------------------------------------------
Rotational constants (GHZ):    0.0354214    0.0209462    0.0153619
Isotopes: F-19,N-14,O-16,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,
C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,
H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,F-19,N-14,O-16,C-12,C-12,C-1
2,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-1
2,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-
1,H-1,H-1,H-1,Cl-35,Cl-35,C-12,Cl-35,Cl-35,H-1,H-1
Standard basis: 6-31G(d,p) (6D, 7F)
There are 991 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
991 basis functions    1804 primitive gaussians
189 alpha electrons    189 beta electrons
   nuclear repulsion energy    6620.1762398246 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 991 RedAO= T  NBF= 991
NBsUse= 991 1.00D-04 NBFU= 991
CNDO Guess failed.  Using Huckel.
Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =  -3647.99073901    A.U. after 65 cycles
         Convg  = 0.1037D-01          -V/T =  1.9616
         S**2 = 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in g:\gaussian\l502.exe.
Job cpu time:  0 days 17 hours  9 minutes 57.0 seconds.
File lengths (MBytes):  RWF=  450 Int= 0 D2E= 0 Chk= 16 Scr= 1

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4楼2008-12-04 18:24:56

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syydr2008

应助: (幼儿园)
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拜师

我是做有机合成的，我对gaussian很感兴趣，但苦于求师无门，不知哪位高手能教一教愚笨的小弟，感激涕零。我的QQ号：772629785

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5楼2008-12-04 18:32:39

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jghe

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★ ★
gwdavid(金币+2,VIP+0):谢谢！

最常见的错误，不收敛，本版嗖嗖，有一些解决方法

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6楼2008-12-04 20:59:44

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tsihu

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★ ★
gwdavid(金币+2,VIP+0):非常感谢！

有单晶的话不是直接可以读出键长键角之类的吗,有cif文件吧.
如果从头计算的话opt优化就行了,再加freq计算.

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我思故我为

7楼2008-12-05 12:07:41

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syydr2008

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谢谢

我有cif文件，只是想得到用B3LYP/6-32(d,p)优化的键长、键角、二面角、氢键。用gaussian中route section栏的opt命令，还是用chem3D的MOtightPAC优化，对于这个样的单晶用# RB3LYP/6-31++G(3df,3pd) Opt(Tight) Pop=(Minimal,) Test行吗？

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8楼2008-12-05 22:23:35

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